Crystal structure relations in the binary system Li–Sn including the compound c-Li3Sb

AbstractA topological analysis of the crystal structures of Li, Li–Sn compounds, Li8Sn3−xSbx and metastable c-Li3Sb showed that these structures can be described by a hierarchical scheme of building blocks based on atom blocks and polyhedra blocks, respectively. These blocks are linked in distinct ways to form the individual 3D atom arrangement. A common model was established for the construction of the mentioned structures from bespoke building blocks, for which bcc-Li is the aristotype. This latter structure can be described on the basis of hexa-capped cubes from which variants are derived through substitution of Li by Sn (or Sb). These are then combined into polyhedra blocks that are in turn assembled into polyhedra sequences. These latter are repeated and linked in three dimensions to form the whole crystal structure. At xSn ≥ 0.5, this mechanism changes and structural elements from bcc-Li and β-Sn can be observed in LiSn and Li2Sn5. In this work, we present the similarities and differences between the various crystal structures, the topological model with its construction rules and its limitations.

Download Full-text

Crystal Chemistry and Structural Complexity of Natural and Synthetic Uranyl Selenites

Crystals ◽

10.3390/cryst9120639 ◽

2019 ◽

Vol 9 (12) ◽

pp. 639 ◽

Cited By ~ 4

Author(s):

Vladislav V. Gurzhiy ◽

Ivan V. Kuporev ◽

Vadim M. Kovrugin ◽

Mikhail N. Murashko ◽

Anatoly V. Kasatkin ◽

...

Keyword(s):

Crystal Structure ◽

Crystal Structures ◽

Crystal Chemistry ◽

Topological Analysis ◽

Radioactive Decay ◽

Structural Complexity ◽

Building Blocks ◽

Synthetic Compounds ◽

Structural Architecture ◽

Natural And Synthetic

Comparison of the natural and synthetic phases allows an overview to be made and even an understanding of the crystal growth processes and mechanisms of the particular crystal structure formation. Thus, in this work, we review the crystal chemistry of the family of uranyl selenite compounds, paying special attention to the pathways of synthesis and topological analysis of the known crystal structures. Comparison of the isotypic natural and synthetic uranyl-bearing compounds suggests that uranyl selenite mineral formation requires heating, which most likely can be attributed to the radioactive decay. Structural complexity studies revealed that the majority of synthetic compounds have the topological symmetry of uranyl selenite building blocks equal to the structural symmetry, which means that the highest symmetry of uranyl complexes is preserved regardless of the interstitial filling of the structures. Whereas the real symmetry of U-Se complexes in the structures of minerals is lower than their topological symmetry, which means that interstitial cations and H2O molecules significantly affect the structural architecture of natural compounds. At the same time, structural complexity parameters for the whole structure are usually higher for the minerals than those for the synthetic compounds of a similar or close organization, which probably indicates the preferred existence of such natural-born architectures. In addition, the reexamination of the crystal structures of two uranyl selenite minerals guilleminite and demesmaekerite is reported. As a result of the single crystal X-ray diffraction analysis of demesmaekerite, Pb2Cu5[(UO2)2(SeO3)6(OH)6](H2O)2, the H atoms positions belonging to the interstitial H2O molecules were assigned. The refinement of the guilleminite crystal structure allowed the determination of an additional site arranged within the void of the interlayer space and occupied by an H2O molecule, which suggests the formula of guilleminite to be written as Ba[(UO2)3(SeO3)2O2](H2O)4 instead of Ba[(UO2)3(SeO3)2O2](H2O)3.

Download Full-text

Crystal Chemical Relations in the Shchurovskyite Family: Synthesis and Crystal Structures of K2Cu[Cu3O]2(PO4)4 and K2.35Cu0.825[Cu3O]2(PO4)4

Crystals ◽

10.3390/cryst11070807 ◽

2021 ◽

Vol 11 (7) ◽

pp. 807

Author(s):

Ilya V. Kornyakov ◽

Sergey V. Krivovichev

Keyword(s):

Crystal Structure ◽

Crystal Structures ◽

Structural Complexity ◽

Crystal Chemical ◽

X Ray Diffraction ◽

Complexity Measures ◽

X Ray ◽

The Family ◽

Similarities And Differences ◽

Related Compounds

Single crystals of two novel shchurovskyite-related compounds, K2Cu[Cu3O]2(PO4)4 (1) and K2.35Cu0.825[Cu3O]2(PO4)4 (2), were synthesized by crystallization from gaseous phase and structurally characterized using single-crystal X-ray diffraction analysis. The crystal structures of both compounds are based upon similar Cu-based layers, formed by rods of the [O2Cu6] dimers of oxocentered (OCu4) tetrahedra. The topologies of the layers show both similarities and differences from the shchurovskyite-type layers. The layers are connected in different fashions via additional Cu atoms located in the interlayer, in contrast to shchurovskyite, where the layers are linked by Ca2+ cations. The structures of the shchurovskyite family are characterized using information-based structural complexity measures, which demonstrate that the crystal structure of 1 is the simplest one, whereas that of 2 is the most complex in the family.

Download Full-text

NEW INTERMETALLIC COMPOUNDS IN THE TERNARY SYSTEM Yb-T-Al (T=Ag, Au, Pd, Pt)

International Journal of Modern Physics B ◽

10.1142/s0217979293000834 ◽

1993 ◽

Vol 07 (01n03) ◽

pp. 391-394 ◽

Cited By ~ 2

Author(s):

G. CORDIER ◽

R. HENSELEIT

Keyword(s):

Crystal Structure ◽

Rare Earth ◽

Transition Metal ◽

Ternary System ◽

Crystal Structures ◽

Intermetallic Compounds ◽

Structural Characteristics ◽

Type Structure ◽

Structural Elements ◽

New Compounds

Structural characteristics of a number of ternary rare earth/transition metal/aluminium compounds are hexagonal nets of the AlB 2-type, Kagomé nets and tetragonal pyramides. Crystal structures of the new compounds in the ternary Yb-T-Al systems contain units and sections of them. Kagomé nets stacked in an ..ABAB.. sequence are observed in YbAg1.5Al0.5 ( MgZn 2-type). The crystal structure of Yb8Ag21Al45 is related to the BaHg 11-type. YbAu0.8Al3.2 ( CaZn 2 Al 2-type) contains tetragonal pyramides which are connected by common edges. Fragments of the AlB 2- and BaAl 4-type structure are present in Yb5Au15Al16. YbPdAl2 and YbPtAl2 ( YbPdAl 2-type) contain pentagonal prisms as the characteristic structural elements.

Download Full-text

The crystal structure of 1-(2-hydroxy-5-methoxyphenyl)ethanone 4,4-dimethylthiosemicarbazone

Acta Crystallographica Section E Crystallographic Communications ◽

10.1107/s2056989015018228 ◽

2015 ◽

Vol 71 (11) ◽

pp. o811-o812

Author(s):

Brian J. Anderson ◽

Michael B. Freedman ◽

Victoria A. Smolenski ◽

Jerry P. Jasinski

Keyword(s):

Crystal Structure ◽

Hydrogen Bonding ◽

Hydrogen Bonds ◽

Methyl Groups ◽

Asymmetric Unit ◽

Compound C ◽

Thioamide Group ◽

The Mean ◽

Independent Molecules ◽

The Individual

The asymmetric unit of the title compound, C12H17N3O2S, contains two independent molecules,AandB. Both molecules are nearly planar with the dihedral angle between the mean planes of the thioamide group and benzene ring being 7.5 (1)° inAand 4.3 (2)° inB. In each molecule, the hydroxy group participates in intramolecular O—H...N hydrogen bonding, while the amino H atom is not involved in hydrogen bonding because of the steric hinderence caused by two neighboring methyl groups. In the crystal, the individual molecules are linked by weak C—H...O hydrogen bonds, formingA–AandB–Binversion dimers. The dimers are linkedviaC—H...π interactions which help stabilize the packing.

Download Full-text

Similarities and differences in the crystal packing of halogen-substituted indole derivatives

Acta Crystallographica Section B Structural Science Crystal Engineering and Materials ◽

10.1107/s2052520618008090 ◽

2018 ◽

Vol 74 (4) ◽

pp. 376-384 ◽

Cited By ~ 1

Author(s):

Rahul Shukla ◽

Paramveer Singh ◽

Piyush Panini ◽

Deepak Chopra

Keyword(s):

Quantum Theory ◽

Crystal Structures ◽

Crystal Packing ◽

Topological Analysis ◽

Indole Derivatives ◽

Π Interactions ◽

Supramolecular Motifs ◽

Exchange Repulsion ◽

Similarities And Differences

The role of different intermolecular interactions in the crystal structures of halogen-substituted indoles which are fused with six-membered or seven-membered cyclic rings is investigated here. Several crystal structures show isostructural characteristics due to the presence of similar supramolecular motifs. In the absence of any strong hydrogen bonds, the molecular packing of reported structures is primarily stabilized by the presence of non-classical N—H...π and C—H...π interactions in addition to C—H...X (X = F/Cl/Br) interactions. The nature and energetics of primary and secondary dimeric motifs are partitioned into the electrostatics, polarization, dispersion and exchange–repulsion components using the PIXEL method. Short and directional N—H...π interactions are further explored by a topological analysis of the electron density based on quantum theory of atoms in molecules.

Download Full-text

Crystal structure of 2-methyl-4-[(thiophen-2-yl)methylidene]-1,3-oxazol-5(4H)-one

Acta Crystallographica Section E Crystallographic Communications ◽

10.1107/s2056989015000833 ◽

2015 ◽

Vol 71 (2) ◽

pp. o123-o124 ◽

Cited By ~ 2

Author(s):

Preetika Sharma ◽

K. N. Subbulakshmi ◽

B. Narayana ◽

K. Byrappa ◽

Rajni Kant

Keyword(s):

Crystal Structure ◽

Hydrogen Bonds ◽

Title Compound ◽

Three Dimensional ◽

Dimensional Structure ◽

Asymmetric Unit ◽

Π Interactions ◽

Compound C ◽

Independent Molecules ◽

The Individual

The asymmetric unit of the title compound, C9H7NO2S, contains two crystallographically independent molecules (AandB). Both molecules are almost planar [maximum deviations = 0.047 (1) and 0.090 (1) Å, respectively, for the S atoms] with the oxazole and thiophene rings being inclined to one another by 2.65 (16)° in moleculeAand by 4.55 (15)° in moleculeB. In the crystal, the individual molecules are linkedviaC—H...O hydrogen bonds, forming –A–B–A–B– chains along the [10-1] direction. The chains are linkedviaC—H...π and π–π interactions [intercentroid distances = 3.767 (2) and 3.867 (2) Å] involving inversion-related oxazole and thiophene rings in both molecules, forming a three-dimensional structure.

Download Full-text

Crystal structure of 3-bromo-2-hydroxybenzoic acid

Acta Crystallographica Section E Crystallographic Communications ◽

10.1107/s2056989015007331 ◽

2015 ◽

Vol 71 (5) ◽

pp. 531-535 ◽

Cited By ~ 1

Author(s):

Gerhard Laus ◽

Volker Kahlenberg ◽

Thomas Gelbrich ◽

Sven Nerdinger ◽

Herwig Schottenberger

Keyword(s):

Crystal Structure ◽

Salicylic Acid ◽

Hydrogen Bonds ◽

Crystal Structures ◽

Title Compound ◽

Hydroxybenzoic Acid ◽

Compound C ◽

Derivatives Of ◽

Centrosymmetric Dimers ◽

Ring Motif

Mutual carboxyl–carboxyl O—H...O hydrogen bonds link the molecules of the title compound, C7H5BrO3, into centrosymmetric dimers which display a centralR22(8) ring motif. In addition, there is an intramolecular hydroxyl–carboxyl O—H...O interaction present. A comparison with the crystal structures of 59 other substituted derivatives of salicylic acid shows that both the centrosymmetric carboxyl–carboxyl O—H...O dimer and the stacking mode of molecules along the shortaaxis observed in the title structure are frequent packing motifs in this set.

Download Full-text

Ferrocene Mono- and Di-Sulfonates as Building Blocks in Hydrogen-Bonded Networks

Australian Journal of Chemistry ◽

10.1071/ch07072 ◽

2007 ◽

Vol 60 (8) ◽

pp. 578 ◽

Cited By ~ 4

Author(s):

Jingli Xie ◽

Brendan F. Abrahams ◽

Tobias J. Zimmermann ◽

Arindam Mukherjee ◽

Anthony G. Wedd

Keyword(s):

Hydrogen Bond ◽

Hydrogen Bonding ◽

Crystal Structures ◽

Crystalline State ◽

Building Blocks ◽

The Individual ◽

Secondary Bonding ◽

Hydrogen Bonded

The structure directing influence of a variety of hydrogen-bonding cations on the arrangement of ferrocene mono- and di-sulfonate anions within the crystalline state is reported. The crystal structures of four different networks of composition A[Fe(η5-C5H5)(η5-C5H4SO3)] (A = imidazolium or N-methylimidazolium) and B2[Fe(η5-C5H4SO3)2] (B = imidazolium or pyridinium) are presented. The imidazolium ions are able to act as hydrogen bond bridges in the generation of layer-type structures similar to those found for guanidinium analogues. Secondary bonding interactions exert a powerful structure-directing influence within these networks even though the individual interactions appear to be rather weak.

Download Full-text

Crystal structure of a calcium(II)–pyrroloquinoline quinone (PQQ) complex outside a protein environment

Acta Crystallographica Section C Structural Chemistry ◽

10.1107/s2053229620014278 ◽

2020 ◽

Vol 76 (12) ◽

pp. 1051-1056

Author(s):

Henning Lumpe ◽

Peter Mayer ◽

Lena J. Daumann

Keyword(s):

Crystal Structure ◽

Hydrogen Bond ◽

Crystal Structures ◽

Pyrroloquinoline Quinone ◽

Crystal Structure Analysis ◽

Hydrogen Bond Network ◽

Alcohol Dehydrogenases ◽

Bond Network ◽

Similarities And Differences ◽

Protein Environment

Pyrroloquinoline quinone (PQQ) is an important cofactor of calcium- and lanthanide-dependent alcohol dehydrogenases, and has been known for over 30 years. Crystal structures of Ca–MDH enzymes (MDH is methanol dehydrogenase) have been known for some time; however, crystal structures of PQQ with biorelevant metal ions have been lacking in the literature for decades. We report here the first crystal structure analysis of a Ca–PQQ complex outside the protein environment, namely, poly[[undecaaquabis(μ-4,5-dioxo-4,5-dihydro-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylato)tricalcium(II)] dihydrate], {[Ca3(C14H3N2O8)2(H2O)11]·2H2O} n . The complex crystallized as Ca3PQQ2·13H2O with Ca2+ in three different positions and PQQ3−, including an extensive hydrogen-bond network. Similarities and differences to the recently reported structure with biorelevant europium (Eu2PQQ2) are discussed.

Download Full-text

Crystal structure of 1′-ethylspiro[chroman-4,4′-imidazolidine]-2′,5′-dione: a hydantoine derivative

Acta Crystallographica Section E Crystallographic Communications ◽

10.1107/s2056989015016175 ◽

2015 ◽

Vol 71 (10) ◽

pp. o705-o706

Author(s):

S. B. Benaka Prasad ◽

S. Naveen ◽

M. Madaiah ◽

N. K. Lokanath ◽

Ismail Warad ◽

...

Keyword(s):

Crystal Structure ◽

Hydrogen Bonds ◽

Aromatic Ring ◽

Title Compound ◽

Asymmetric Unit ◽

Π Interactions ◽

Compound C ◽

The Mean ◽

The Individual

The title compound, C13H13N2O3, a hydantoin derivative, crystallized with two molecules (AandB) in an asymmetric unit. In moleculeA, the imidazolidine ring is twisted about the C—N bond involving the spiro C atom, while in moleculeBthis ring is flat (r.m.s. deviation = 0.010 Å). The pyran rings in both molecules have distorted half-chair conformations. The mean plane of the imidazolidine ring is inclined to the aromatic ring of the chroman unit by 79.71 (11)° in moleculeAand 82.83 (12)° in moleculeB. In the crystal, pairs of N—H...O hydrogen bonds link the individual molecules to formA–AandB–Binversion dimers. The dimers are linkedviaN—H...O and C—H...O hydrogen bonds, forming sheets lying parallel to thebcplane,viz.(011). Within the sheets, theAandBmolecules are linked by C—H...π interactions.

Download Full-text